Highlights in Theoretical Chemistry - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)
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Published By Springer Berlin Heidelberg

9783642412714, 9783642412721

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Preface to the ESPA-2012 special issue

Highlights in Theoretical Chemistry - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) ◽

10.1007/978-3-642-41272-1_1 ◽

2013 ◽

pp. 1-4

Author(s):

Juan J. Novoa ◽

Manuel F. Ruiz-López

Keyword(s):

Special Issue

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Organometallic copper I, II or III species in an intramolecular dechlorination reaction

Highlights in Theoretical Chemistry - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) ◽

10.1007/978-3-642-41272-1_13 ◽

2013 ◽

pp. 105-110

Author(s):

Albert Poater ◽

Luigi Cavallo

Keyword(s):

Dechlorination Reaction

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Isotope effects on the dynamics properties and reaction mechanism in the Cl(2P) + NH3 reaction: a QCT and QM study

Highlights in Theoretical Chemistry - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) ◽

10.1007/978-3-642-41272-1_9 ◽

2013 ◽

pp. 69-78

Author(s):

Manuel Monge-Palacios ◽

Cipriano Rangel ◽

Joaquin Espinosa-García ◽

Hong Fu ◽

Minghui Yang

Keyword(s):

Reaction Mechanism ◽

Isotope Effects

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MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers

Highlights in Theoretical Chemistry - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) ◽

10.1007/978-3-642-41272-1_3 ◽

2013 ◽

pp. 17-26

Author(s):

R. Verzeni ◽

O. Mó ◽

A. Cimas ◽

I. Corral ◽

M. Yáñez

Keyword(s):

Formic Acid ◽

Excited States ◽

Electronic Excited States

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Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2

Highlights in Theoretical Chemistry - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) ◽

10.1007/978-3-642-41272-1_17 ◽

2013 ◽

pp. 143-155

Author(s):

Albert Poater ◽

Luigi Cavallo

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Electronic structure studies of diradicals derived from Closo-Carboranes

Highlights in Theoretical Chemistry - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) ◽

10.1007/978-3-642-41272-1_4 ◽

2013 ◽

pp. 27-32

Author(s):

Josep M. Oliva ◽

Diego R. Alcoba ◽

Luis Lain ◽

Alicia Torre

Keyword(s):

Electronic Structure

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The one-electron picture in the Piris natural orbital functional 5 (PNOF5)

Highlights in Theoretical Chemistry - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) ◽

10.1007/978-3-642-41272-1_2 ◽

2013 ◽

pp. 5-15

Author(s):

Mario Piris ◽

Jon M. Matxain ◽

Xabier Lopez ◽

Jesus M. Ugalde

Keyword(s):

Natural Orbital ◽

The One

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Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with “μ-SCN” bridging ligands

Highlights in Theoretical Chemistry - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) ◽

10.1007/978-3-642-41272-1_12 ◽

2012 ◽

pp. 97-104

Author(s):

Nina Emel’yanova ◽

Nataliya Sanina ◽

Alexander Krivenko ◽

Roman Manzhos ◽

Konstantin Bozhenko ◽

...

Keyword(s):

Geometry Optimization ◽

Redox Potentials ◽

Bridging Ligands ◽

Nitrosyl Complexes ◽

Iron Nitrosyl ◽

Iron Nitrosyl Complexes

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Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces

Highlights in Theoretical Chemistry - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) ◽

10.1007/978-3-642-41272-1_20 ◽

2012 ◽

pp. 177-183

Author(s):

José J. Plata ◽

Veronica Collico ◽

Antonio M. Márquez ◽

Javier Fdez Sanz

Keyword(s):

Organic Molecules ◽

Oxide Surfaces ◽

Lateral Interactions ◽

Small Organic Molecules

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Isodesmic reaction for pK a calculations of common organic molecules

Highlights in Theoretical Chemistry - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) ◽

10.1007/978-3-642-41272-1_7 ◽

2012 ◽

pp. 51-58

Author(s):

Sebastián Sastre ◽

Rodrigo Casasnovas ◽

Francisco Muñoz ◽

Juan Frau

Keyword(s):

Organic Molecules ◽

Isodesmic Reaction

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Highlights in Theoretical Chemistry - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)Latest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer Berlin Heidelberg

Preface to the ESPA-2012 special issue

Organometallic copper I, II or III species in an intramolecular dechlorination reaction

Isotope effects on the dynamics properties and reaction mechanism in the Cl(2P) + NH3 reaction: a QCT and QM study

MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers

Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2

Electronic structure studies of diradicals derived from Closo-Carboranes

The one-electron picture in the Piris natural orbital functional 5 (PNOF5)

Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with “μ-SCN” bridging ligands

Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces

Isodesmic reaction for pK a calculations of common organic molecules

Highlights in Theoretical Chemistry - 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)
Latest Publications